methyl 3-{[1-(cyclopropylmethyl)-5-(2,4,5-trifluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate

• ChemBase编号: 497083
• 分子式: C22H23F3N4O4
• 平均质量: 464.4376296
• 单一同位素质量: 464.1671399
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cc(c(c1)F)F)F)C2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(F)c(cc1F)F)CC1CC1
• InChI: InChI=1S/C22H23F3N4O4/c1-33-19(30)4-6-26-21(31)20-14-11-28(7-5-18(14)29(27-20)10-12-2-3-12)22(32)13-8-16(24)17(25)9-15(13)23/h8-9,12H,2-7,10-11H2,1H3,(H,26,31)
• InChIKey: NEJFWYGKSHHMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-(2,4,5-trifluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-(2,4,5-trifluorobenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(cyclopropylmethyl)-5-(2,4,5-trifluorobenzoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 13.990653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6844988
• LogD (pH = 7.4): 1.6844994
• Log P: 1.6844995
• 摩尔折射率: 123.4907 cm^3
• 极化性: 41.2502 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -6.76
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7